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/*! \libinternal \file
 * \brief
 * Declares functions for handling orientation restraints.
 *
 * \inlibraryapi
 * \ingroup module_listed_forces
 */
#ifndef GMX_LISTED_FORCES_ORIRES_H
#define GMX_LISTED_FORCES_ORIRES_H

#include <cstdio>

#include "gromacs/topology/ifunc.h"

struct gmx_mtop_t;
struct gmx_multisim_t;
class history_t;
struct t_inputrec;
struct t_pbc;
struct t_commrec;
struct t_fcdata;
struct t_oriresdata;
class t_state;

namespace gmx
{
template<typename>
class ArrayRef;
} // namespace gmx

/*! \brief
 * Decides whether orientation restraints can work, and initializes
 * all the orientation restraint stuff in *od (and assumes *od is
 * already allocated.
 * If orientation restraint are used, globalState is read and modified
 * on the master rank (which is the only rank, since orientation
 * restraints can not run in parallel).
 */
void init_orires(FILE*                 fplog,
                 const gmx_mtop_t*     mtop,
                 const t_inputrec*     ir,
                 const t_commrec*      cr,
                 const gmx_multisim_t* ms,
                 t_state*              globalState,
                 t_oriresdata*         od);

/*! \brief
 * Calculates the time averaged D matrices, the S matrix for each experiment.
 *
 * Returns the weighted RMS deviation of the orientation restraints.
 */
real calc_orires_dev(const gmx_multisim_t*          ms,
                     int                            nfa,
                     const t_iatom                  fa[],
                     const t_iparams                ip[],
                     const t_mdatoms*               md,
                     gmx::ArrayRef<const gmx::RVec> xWholeMolecules,
                     const rvec                     x[],
                     const t_pbc*                   pbc,
                     t_fcdata*                      fcd,
                     history_t*                     hist);

/*! \brief
 * Diagonalizes the order tensor(s) of the orienation restraints.
 *
 * For each experiment eig containts first 3 eigenvalues and then
 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
 */
void diagonalize_orires_tensors(t_oriresdata* od);

//! Prints order parameter, eigenvalues and eigenvectors to the log file.
void print_orires_log(FILE* log, t_oriresdata* od);

//! Calculates the orientation restraint forces.
real orires(int              nfa,
            const t_iatom    forceatoms[],
            const t_iparams  ip[],
            const rvec       x[],
            rvec4            f[],
            rvec             fshift[],
            const t_pbc*     pbc,
            real             lambda,
            real*            dvdlambda,
            const t_mdatoms* md,
            t_fcdata*        fcd,
            int*             global_atom_index);

//! Copies the new time averages that have been calculated in calc_orires_dev.
void update_orires_history(const t_fcdata* fcd, history_t* hist);

#endif
